N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide

C21H23FN6O2S — CID 157461109

About N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide

N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide (PubChem CID 157461109) has the molecular formula C21H23FN6O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide
• PubChem CID: 157461109
• Molecular Formula: C21H23FN6O2S
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.16
• IUPAC Name: N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide
• SMILES: CC(=O)N(C)C1CN(C(=O)c2nc(NC(C)c3cccc(F)c3)nc3nc(C)sc23)C1
• InChI: InChI=1S/C21H23FN6O2S/c1-11(14-6-5-7-15(22)8-14)23-21-25-17(18-19(26-21)24-12(2)31-18)20(30)28-9-16(10-28)27(4)13(3)29/h5-8,11,16H,9-10H2,1-4H3,(H,23,25,26)
• InChIKey: UULKWHHLFRHRSR-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide?

The IUPAC name of N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide (CID 157461109) is N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide is CC(=O)N(C)C1CN(C(=O)c2nc(NC(C)c3cccc(F)c3)nc3nc(C)sc23)C1.

What is the InChIKey of N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide?

The InChIKey is UULKWHHLFRHRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c1-11(14-6-5-7-15(22)8-14)23-21-25-17(18-19(26-21)24-12(2)31-18)20(30)28-9-16(10-28)27(4)13(3)29/h5-8,11,16H,9-10H2,1-4H3,(H,23,25,26).

What are the key properties of N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide?

N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide has a molecular weight of 442.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 157461109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).